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Compound Detail

CHEMBL371120

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Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371120
Phase Preclinical
Structure Type MOL
InChI Key KBXHBLXYBPVCLB-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
5.36
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O4
MW 456.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.06

Activity Summary

EC50 4 meas. best 7.7
IC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.7 6.55 20.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.85 5.85 1400.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.82 5.63 1500.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.75 5.535 1770.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 20.0 nM 7.7 Effective concentration against human Peroxisome proliferator activated receptor... 15771468
Peroxisome proliferator-activated receptor alpha IC50 = 1400.0 nM 5.85 Inhibition of human Peroxisome proliferator activated receptor alpha 15771468
Peroxisome proliferator-activated receptor alpha IC50 = 1400.0 nM 5.85 Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescen... 17292606
Peroxisome proliferator-activated receptor gamma EC50 = 1500.0 nM 5.82 Effective concentration against human Peroxisome proliferator activated receptor... 15771468
Peroxisome proliferator-activated receptor gamma IC50 = 1770.0 nM 5.75 Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescen... 17292606
Peroxisome proliferator-activated receptor gamma EC50 = 3600.0 nM 5.44 Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transac... 17292606
Peroxisome proliferator-activated receptor alpha EC50 = 4020.0 nM 5.4 Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transac... 17292606
Peroxisome proliferator-activated receptor gamma IC50 = 4800.0 nM 5.32 Inhibition of human Peroxisome proliferator activated receptor gamma 15771468

Literature References

PubMed DOI Target Context # Activities
17292606 10.1016/j.bmcl.2007.01.060 Peroxisome proliferator-activated receptor gamma 4
17292606 10.1016/j.bmcl.2007.01.060 Peroxisome proliferator-activated receptor alpha 3
15771468 10.1021/jm0496436 Peroxisome proliferator-activated receptor alpha 2
15771468 10.1021/jm0496436 PPAR alpha/gamma 2
15771468 10.1021/jm0496436 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine